[ghemical-devel] A stupid question

[Tommi Hassinen]

On Tue, 17 Feb 2004, Michael Banck wrote:

> I think you have to specify the orbital first, by with 'Set current
> orbital' (and then replacing the placeholder for the orbital you want).
>
> I'm not sure whether you can specifiy HOMO, HOMO+1 or so, I had to count
> them by hand last time (which is a bit tedious, at least mpqc and/or
> mopac specifiy the HOMO/LUMO during the end of the output)

Hi,

just a quick note that you can avoid counting by selecting

	render/views/create/energy-level diagram

from the menu ; it displays something like here:

	http://www.uku.fi/~thassine/other/Screenshot3.png

The view responds to "zoom" and "translate xy" events so yoy can see that
in this case for example the HOMO orbital index is 33:

	http://www.uku.fi/~thassine/other/Screenshot4.png

You can avoid counting by using this, but it's not perfect (for example
there is no way to close the view yet).

> Also, it might be that you'd have to replace some value in the
> command-line popup for rendering orbitals, not sure.

Yes, the user is expected to modify some of the command strings.

Regards,

	Tommi